REMARK Name = BDB043560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.094 0.601 -0.644 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.252 1.601 0.440 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.019 2.505 0.547 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.352 1.722 0.528 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.241 0.227 0.161 0.00 0.00 +0.051 C ATOM 6 C LIG 1 1.880 -0.597 1.420 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.166 0.069 -0.927 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.391 -0.503 -1.992 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.510 2.470 0.308 0.00 0.00 -0.024 A ATOM 10 C LIG 1 -2.535 2.352 1.264 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -3.685 3.133 1.169 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -4.644 2.980 2.094 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -3.838 4.046 0.131 0.00 0.00 +0.076 A ATOM 14 CL LIG 1 -5.259 5.008 0.006 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -2.832 4.180 -0.825 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -1.675 3.397 -0.737 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 17 ATOM 17 C LIG 1 0.994 3.471 1.727 0.00 0.00 -0.041 A ATOM 18 C LIG 1 1.151 4.848 1.503 0.00 0.00 +0.024 A ATOM 19 C LIG 1 1.123 5.746 2.571 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 1.313 7.430 2.275 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 0.943 5.290 3.873 0.00 0.00 +0.020 A ATOM 22 C LIG 1 0.794 3.925 4.111 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.822 3.021 3.046 0.00 0.00 +0.004 A ENDBRANCH 3 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.278 -0.002 -1.318 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 -1.304 0.481 -2.764 0.00 0.00 +0.011 C ATOM 26 C LIG 1 -2.381 0.051 -3.735 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -0.958 -0.385 -3.954 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 -1.372 -1.529 -1.151 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 -2.005 -2.047 0.447 0.00 0.00 -0.024 S ATOM 30 O LIG 1 -1.425 -3.350 0.728 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 -1.810 -0.973 1.405 0.00 0.00 -0.174 OA BRANCH 29 33 ATOM 32 C LIG 1 -4.098 -3.475 -0.688 0.00 0.00 +0.035 C ATOM 33 C LIG 1 -3.813 -2.300 0.259 0.00 0.00 +0.080 C ATOM 34 C LIG 1 -4.492 -1.030 -0.262 0.00 0.00 +0.035 C ATOM 35 C LIG 1 -4.385 -2.638 1.649 0.00 0.00 +0.035 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 5 36 ATOM 36 C LIG 1 3.629 -0.234 -0.389 0.00 0.00 +0.078 C BRANCH 36 37 ATOM 37 C LIG 1 3.865 -1.724 -0.388 0.00 0.00 +0.080 A ATOM 38 S LIG 1 5.394 -2.347 0.110 0.00 0.00 -0.074 S ATOM 39 C LIG 1 4.816 -3.946 -0.120 0.00 0.00 +0.054 A ATOM 40 C LIG 1 3.515 -3.899 -0.580 0.00 0.00 +0.125 A ATOM 41 N LIG 1 2.980 -2.637 -0.725 0.00 0.00 -0.252 NA BRANCH 39 42 ATOM 42 C LIG 1 5.666 -5.137 0.178 0.00 0.00 +0.312 C ATOM 43 F LIG 1 6.202 -5.034 1.435 0.00 0.00 -0.228 F BRANCH 42 44 ATOM 44 C LIG 1 6.726 -5.320 -0.903 0.00 0.00 +0.344 C ATOM 45 O LIG 1 6.562 -5.251 -2.114 0.00 0.00 -0.247 OA BRANCH 44 46 ATOM 46 O LIG 1 7.947 -5.646 -0.419 0.00 0.00 -0.478 OA ATOM 47 H LIG 1 8.515 -5.730 -1.214 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12